Molecule

ID:52078

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁ClN₂S
Molecular Mass
262.75784
Exact Mass
262.03314704
Charge
0
InChI
InChI=1S/C13H11ClN2S/c14-10-6-8-12(9-7-10)16-13(17)15-11-4-2-1-3-5-11/h1-9H,(H2,15,16,17)
InChIKey
XYAKDKSYCSTBMN-UHFFFAOYSA-N
Canonic Smiles
S=C(Nc1ccccc1)Nc1ccc(cc1)Cl
Isomeric Smiles
N(C(=S)Nc1ccccc1)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
8.051637
H Acceptors
0
H Donor
2
LogD (pH = 5.5)
4.6114116
LogD (pH = 7.4)
4.5261993
Log P
4.6125693
Molar Refractivity
78.8485
Polarizability
29.333933
Polar Surface Area
24.06
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation